4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide

C21H21N3O4S3 — CID 55389172

About 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide

4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 55389172) has the molecular formula C21H21N3O4S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
• PubChem CID: 55389172
• Molecular Formula: C21H21N3O4S3
• Molecular Weight: 475.62 g/mol
• Exact Mass: 475.07
• IUPAC Name: 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
• SMILES: Cc1csc(Sc2ccc(C(=O)N(Cc3cccs3)CC3CCCO3)cc2[N+](=O)[O-])n1
• InChI: InChI=1S/C21H21N3O4S3/c1-14-13-30-21(22-14)31-19-7-6-15(10-18(19)24(26)27)20(25)23(11-16-4-2-8-28-16)12-17-5-3-9-29-17/h3,5-7,9-10,13,16H,2,4,8,11-12H2,1H3
• InChIKey: OULZIRCKSSTYPI-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 85.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.62
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide?

The IUPAC name of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide (CID 55389172) is 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide?

The canonical SMILES for 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide is Cc1csc(Sc2ccc(C(=O)N(Cc3cccs3)CC3CCCO3)cc2[N+](=O)[O-])n1.

What is the InChIKey of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide?

The InChIKey is OULZIRCKSSTYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S3/c1-14-13-30-21(22-14)31-19-7-6-15(10-18(19)24(26)27)20(25)23(11-16-4-2-8-28-16)12-17-5-3-9-29-17/h3,5-7,9-10,13,16H,2,4,8,11-12H2,1H3.

What are the key properties of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide?

4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 475.62 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 55389172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).